5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 708156
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C17H25N5O3/c1-3-14(16-4-7-18-21(16)2)19-17(24)15-10-13(25-20-15)11-22-8-5-12(23)6-9-22/h4,7,10,12,14,23H,3,5-6,8-9,11H2,1-2H3,(H,19,24)
• InChIKey: OTTMBDGOYRFCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(2-methylpyrazol-3-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.318921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3954811
• LogD (pH = 7.4): -0.12325718
• Log P: -0.011152897
• 摩尔折射率: 105.5839 cm^3
• 极化性: 35.364437 Å^3
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.62
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 6